2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole

C64H42N4 — CID 90209077

About 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole

2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (PubChem CID 90209077) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
• PubChem CID: 90209077
• Molecular Formula: C64H42N4
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.34
• IUPAC Name: 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc6c7ccccc7n(-c7cccc(-n8c9ccccc9c9ccccc98)c7)c6c5)c4)n3)cc2)cc1
• InChI: InChI=1S/C64H42N4/c1-3-15-43(16-4-1)45-29-33-47(34-30-45)58-42-59(48-35-31-46(32-36-48)44-17-5-2-6-18-44)66-64(65-58)51-20-13-19-49(39-51)50-37-38-57-56-25-9-12-28-62(56)68(63(57)40-50)53-22-14-21-52(41-53)67-60-26-10-7-23-54(60)55-24-8-11-27-61(55)67/h1-42H
• InChIKey: FKAXPKRJKYVQQY-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.07
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?

The IUPAC name of 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (CID 90209077) is 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.

What is the SMILES notation for 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?

The canonical SMILES for 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc6c7ccccc7n(-c7cccc(-n8c9ccccc9c9ccccc98)c7)c6c5)c4)n3)cc2)cc1.

What is the InChIKey of 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?

The InChIKey is FKAXPKRJKYVQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-3-15-43(16-4-1)45-29-33-47(34-30-45)58-42-59(48-35-31-46(32-36-48)44-17-5-2-6-18-44)66-64(65-58)51-20-13-19-49(39-51)50-37-38-57-56-25-9-12-28-62(56)68(63(57)40-50)53-22-14-21-52(41-53)67-60-26-10-7-23-54(60)55-24-8-11-27-61(55)67/h1-42H.

What are the key properties of 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?

2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole has a molecular weight of 867.07 g/mol, XLogP of 16.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is sourced from PubChem (CID 90209077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).